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Manuscript Title: A high performance Fortran implementation of a tight-binding molecular dynamics simulation.
Authors: B. Di Martino, M. Celino, V. Rosato
Program title: mdprs
Catalogue identifier: ADKP_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 120(1999)255
Programming language: Fortran.
Computer: IBM SP.
Operating system: UNIX-AIX.
Keywords: Solid state physics, Lattice dynamics, Molecular dynamics, Tight-binding, High performance fortran, Parallel, Mathematical library, Pessl.
Classification: 7.8.

Nature of problem:
The parallel code simulates, using the Tight-Binding Molecular Dynamics technique, the atomistic evolution of semiconductor materials in several thermodynamic environments.

Solution method:
The inter-atomic forces are derived by the Tight-Binding theory of electrons in solid. The atomic equation of motion are integrated by using the VI order Gear algorithm; the constant pressure - constant temperature ensemble is obtained by implementing the Parrinello-Rahman- Nose algorithm.
Uses IBM-PESSL mathematical library.